Subject: different electronic states

From: "Hui-Hsu (Gavin) Tsai" <[email-masked]>
Date: Tue, 13 Feb 2001 10:51:22 -0500

Dear all,

       I have a question about setting up calaulations at different electronic states in G98.

    The first example is how to remove one electron from different orbitals (e.g. HOMO, HOMO-1....) to calculate 
different ionization potential energy at different final electronic states
In G98, I use "alter" command to switch two orbitals (say HOMO and HOMO-1) and let G98 to remove one electron from 
the "switched HOMO" orbital. Unfortunely, G98 always removes the "original" HOMO orbital.

   The another example is about the different spin state of Fe(II)/Fe(III) (or say transition metal). 
As you know, iron compunds always have mixed spin sate. The question is how to setup different spin sate in G98?
      
     Could anyone show me how to perform this kind of calculations?
Any comment or suggestion is welcomed and appreciated.

Gavin